(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol

C12H16BrF2NO — CID 171262488

IUPAC(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol
SMILESCCCC[C@H](O)[C@H](N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO/c1-2-3-4-9(17)12(16)10-8(14)6-5-7(13)11(10)15/h5-6,9,12,17H,2-4,16H2,1H3/t9-,12-/m0/s1
InChIKeyOYIHVIWNVZCBAR-CABZTGNLSA-N
MW308.17 g/mol
LogP3.28
Rot. Bonds5

About (1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol

(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol (PubChem CID 171262488) has the molecular formula C12H16BrF2NO and a molecular weight of 308.17 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol
PubChem CID171262488
Molecular FormulaC12H16BrF2NO
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC Name(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol
SMILESCCCC[C@H](O)[C@H](N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NO/c1-2-3-4-9(17)12(16)10-8(14)6-5-7(13)11(10)15/h5-6,9,12,17H,2-4,16H2,1H3/t9-,12-/m0/s1
InChIKeyOYIHVIWNVZCBAR-CABZTGNLSA-N
XLogP3.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171268162
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
(1R,2S)-1-amino-1-(3-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171263824
1-(3-bromo-2,6-difluorophenyl)decan-1-ol
CID 106945067
(1S)-1-amino-1-(3-bromo-2,6-difluorophenyl)propan-2-ol
CID 130612106
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
CID 171262039
(1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
CID 171267713
(1R,2S)-1-amino-1-(4-chloro-2,6-difluorophenyl)hexan-2-ol;hydrochloride
CID 171264386
1-(3-bromo-2,6-difluorophenyl)-2-ethoxypropan-1-amine
CID 106942519
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268166
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171268152
1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
CID 106942803

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol (CID 171262488) is (1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol is CCCC[C@H](O)[C@H](N)c1c(F)ccc(Br)c1F.
What is the InChIKey of (1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol?
The InChIKey is OYIHVIWNVZCBAR-CABZTGNLSA-N. The full InChI is InChI=1S/C12H16BrF2NO/c1-2-3-4-9(17)12(16)10-8(14)6-5-7(13)11(10)15/h5-6,9,12,17H,2-4,16H2,1H3/t9-,12-/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol?
(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol has a molecular weight of 308.17 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol is sourced from PubChem (CID 171262488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).